[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C22H21FN6O3 — CID 55398634

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C22H21FN6O3/c23-17-6-1-2-7-18(17)27-20-16(5-3-8-24-20)21(31)32-15-19(30)28-11-13-29(14-12-28)22-25-9-4-10-26-22/h1-10H,11-15H2,(H,24,27)
InChIKeyLLQQOTYUTKQETO-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.26
Rot. Bonds6

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 55398634) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID55398634
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C22H21FN6O3/c23-17-6-1-2-7-18(17)27-20-16(5-3-8-24-20)21(31)32-15-19(30)28-11-13-29(14-12-28)22-25-9-4-10-26-22/h1-10H,11-15H2,(H,24,27)
InChIKeyLLQQOTYUTKQETO-UHFFFAOYSA-N
XLogP2.26
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 55398634) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cccnc1Nc1ccccc1F.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is LLQQOTYUTKQETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-17-6-1-2-7-18(17)27-20-16(5-3-8-24-20)21(31)32-15-19(30)28-11-13-29(14-12-28)22-25-9-4-10-26-22/h1-10H,11-15H2,(H,24,27).
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 55398634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).